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FePbI4

Alexandria ALEX

Alex-ID: agm005757954 · Space group: I-4 (#82)

Basic Information

Formula
FePbI4
Alex-ID
agm005757954
Elements
3
Sites
6
Space group
I-4 (#82)
Crystal system
tetragonal
Volume
299.29
ų
Cell a
6.9187
Å
Cell b
6.9187
Å
Cell c
7.9389
Å
α angle
115.83
°
β angle
115.83
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
FePbI4
Fe
1.00 · 16.7%
Pb
1.00 · 16.7%
I
4.00 · 66.7%

Energy & Stability

Energy above hull
0.1135
eV/atom
Formation energy
-0.3044
eV/atom
Corrected total energy
-20.1981
eV
Raw total energy
-20.1981
eV

Electronic Structure

Indirect band gap
0.0287
eV
Direct band gap
0.0425
eV
DOS at Fermi level
6.0752
Total magnetisation
4.0000
μB

Additional Information

Prototype ID

ABC4_1432_spg82

Decomposition

PbI2 FeI2

Computed at

2023-07-28 05:51:39.558349

Citation

Alexandria website
https://alexandria.icams.rub.de/
Attribution

The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005757954).

Reference

Th. Cavignac, J. Schmidt, P.-P. De Breuck, A. Loew, T. F. T. Cerqueira, H.-C. Wang, A. Bochkarev, Y. Lysogorskiy, A. H. Romero, R. Drautz, S. Botti and M. A. L. Marques. AI-Driven expansion and application of the Alexandria database. J. Phys. Mater. 9, 025014 (2026). https://doi.org/10.1088/2515-7639/ae6620

BibTeX
@article{Cavignac2026Alexandria,
  author  = {Cavignac, Th{\'e}o and Schmidt, Jonathan and De Breuck, Pierre-Paul and Loew, Antoine
             and Cerqueira, Tiago F. T. and Wang, Hai-Chen and Bochkarev, Anton
             and Lysogorskiy, Yury and Romero, Aldo H. and Drautz, Ralf and Botti, Silvana
             and Marques, Miguel A. L.},
  title   = {{AI}-Driven expansion and application of the {A}lexandria database},
  journal = {Journal of Physics: Materials},
  year    = {2026},
  volume  = {9},
  number  = {2},
  pages   = {025014},
  doi     = {10.1088/2515-7639/ae6620},
  url     = {https://doi.org/10.1088/2515-7639/ae6620}
}

3D Crystal Structure Rendering

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data
# CIF generated by HEAS from Alexandria entry agm005757954
data_agm005757954
_cell_length_a     6.91866
_cell_length_b     6.91866
_cell_length_c     7.93890
_cell_angle_alpha  115.83264
_cell_angle_beta   115.83264
_cell_angle_gamma  90.00000
_cell_volume       299.28765
_symmetry_space_group_name_H-M 'P 1'
_symmetry_Int_Tables_number 1
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
  Fe1 Fe 0.25000 0.75000 0.50000 1.00000
  Pb1 Pb 0.50000 0.50000 0.00000 1.00000
  I1 I 0.33657 0.39161 0.26900 1.00000
  I2 I 0.93243 0.87739 0.26900 1.00000
  I3 I 0.60839 0.06757 0.73100 1.00000
  I4 I 0.12261 0.66343 0.73100 1.00000
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